Variational stabilization of the ionic charge densities in the electron-gas theory of crystals: Applications to MgO and CaO

Physics and Chemistry of Minerals

Volumn 15, Issue 3, 1988, Pages 209-220

  Wolf, George H ^a   Bukowinski, Mark S T ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 34250093249     PISSN: 03421791     EISSN: 14322021     Source Type: Journal    
DOI: 10.1007/BF00307509     Document Type: Article

References (43)

1. Equation of state and metallization of CsI
2. Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300 K
3. Calculations of thermal expansion compressibility, and melting in alkali halides
4. First-principles equation-of-state calculations for alkali halides
5. Parameter-free equation of state calculation for CsCaF3
6. Theoretical study of the structural phase transition in RbCaF3
7. Beyond the rigid-ion approximation with spherically symmetric ions
8. First principles equations of state of MgO and CaO
9. First-principles vs spherical ion models of the B1 and B2 phase of NaCl
10. Lattice energies of cubic alkaline-earth oxides. Affinity of oxygen for two electrons
11. High-pressure behavior of MgO: Structural and electronic properties
12. Elastic properties of oxides in the NaCl-structure
13. Theory of the lattice energy, equilibrium structure elastic constants, and pressure-induced phase transitions in alkali-halide crystals
14. Modified electron-gas study of the stability, elastic properties, and high-pressure behavior of MgO and CaO crystals
15. Lattice dynamics of the potential induced breathing model: Phonon dispersion in the alkaline earth oxides
16. The calculation of optical and electrostatic lattice potentials
17. A theory for the forces between closed shell atoms and molecules
18. First-principles theory for the equations of state of minerals at high pressures and temperatures: Application to MgO
19. Theoretical study of solid NaF and NaCl at high pressures and temperatures
20. The elasticity of periclase to 3 GPa and some geophysical implications
21. B1-B2 transitions in CaO from shock-wave and diamond-cell experiments
22. Theory of binding of ionic crystals: Application to alkali-halide and alkaline-earth-dihalide crystals
23. Equation of state of CaO under static pressure conditions
24. Pressure-volume equation of state of MgO and ε—Fe under static pressure conditions
25. Potential-induced breathing model for the elastic moduli and high-pressure behavior of the cubic alkaline-earth oxides
26. Electron-gas theory of ionic crystals, including many-body effects
27. Effect of high pressures on the compressibilities of seven crystals having the NaCl or CsCl structure
28. Atomic self-consistent field calculations by the expansion method
29. Hugoniot equation of state of periclase
30. Scaled electron-gas approximation for intermolecular forces
31. Lattice dynamics and elasticity of stressed crystals
32. −2Analytic Hartree-Fock solutions for O
33. Ab initio structural and thermoelastic properties of orthorhombic MgSiO3 perovskite
34. Cohesive properties of alkali halides and simple oxides in the local-density formalism
35. Ground-state properties of diamond